2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid

C110H133N13O17 — CID 91513994

IUPAC2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid
SMILESCC(=O)c1ccc(NC2CCCCC2)c(N)c1.CC(=O)c1ccc2c(c1)nc(-c1ccc(OCC(=O)NCCCN(C)C)cc1)n2C1CCCCC1.CC(=O)c1ccc2c(c1)nc(-c1ccc(OCC(=O)O)cc1)n2C1CCCCC1.COc1ccc(CNC(=O)c2ccc3c(c2)nc(-c2ccc(OCC(=O)NCCCN(C)C)cc2)n3C2CCCCC2)cc1OC.O=Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C36H45N5O5.C28H36N4O3.C23H24N2O4.C14H20N2O.C9H8O4/c1-40(2)20-8-19-37-34(42)24-46-29-15-12-26(13-16-29)35-39-30-22-27(14-17-31(30)41(35)28-9-6-5-7-10-28)36(43)38-23-25-11-18-32(44-3)33(21-25)45-4;1-20(33)22-12-15-26-25(18-22)30-28(32(26)23-8-5-4-6-9-23)21-10-13-24(14-11-21)35-19-27(34)29-16-7-17-31(2)3;1-15(26)17-9-12-21-20(13-17)24-23(25(21)18-5-3-2-4-6-18)16-7-10-19(11-8-16)29-14-22(27)28;1-10(17)11-7-8-14(13(15)9-11)16-12-5-3-2-4-6-12;10-5-7-1-3-8(4-2-7)13-6-9(11)12/h11-18,21-22,28H,5-10,19-20,23-24H2,1-4H3,(H,37,42)(H,38,43);10-15,18,23H,4-9,16-17,19H2,1-3H3,(H,29,34);7-13,18H,2-6,14H2,1H3,(H,27,28);7-9,12,16H,2-6,15H2,1H3;1-5H,6H2,(H,11,12)
InChIKeyNRPHZRNETHWEAB-UHFFFAOYSA-N
MW1909.35 g/mol
LogP19.51
Rot. Bonds37

About 2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid

2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid (PubChem CID 91513994) has the molecular formula C110H133N13O17 and a molecular weight of 1909.35 g/mol. Its IUPAC name is 2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid.

Molecular Properties

Compound Name2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid
PubChem CID91513994
Molecular FormulaC110H133N13O17
Molecular Weight1909.35 g/mol
Exact Mass1907.99
IUPAC Name2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid
SMILESCC(=O)c1ccc(NC2CCCCC2)c(N)c1.CC(=O)c1ccc2c(c1)nc(-c1ccc(OCC(=O)NCCCN(C)C)cc1)n2C1CCCCC1.CC(=O)c1ccc2c(c1)nc(-c1ccc(OCC(=O)O)cc1)n2C1CCCCC1.COc1ccc(CNC(=O)c2ccc3c(c2)nc(-c2ccc(OCC(=O)NCCCN(C)C)cc2)n3C2CCCCC2)cc1OC.O=Cc1ccc(OCC(=O)O)cc1
InChIInChI=1S/C36H45N5O5.C28H36N4O3.C23H24N2O4.C14H20N2O.C9H8O4/c1-40(2)20-8-19-37-34(42)24-46-29-15-12-26(13-16-29)35-39-30-22-27(14-17-31(30)41(35)28-9-6-5-7-10-28)36(43)38-23-25-11-18-32(44-3)33(21-25)45-4;1-20(33)22-12-15-26-25(18-22)30-28(32(26)23-8-5-4-6-9-23)21-10-13-24(14-11-21)35-19-27(34)29-16-7-17-31(2)3;1-15(26)17-9-12-21-20(13-17)24-23(25(21)18-5-3-2-4-6-18)16-7-10-19(11-8-16)29-14-22(27)28;1-10(17)11-7-8-14(13(15)9-11)16-12-5-3-2-4-6-12;10-5-7-1-3-8(4-2-7)13-6-9(11)12/h11-18,21-22,28H,5-10,19-20,23-24H2,1-4H3,(H,37,42)(H,38,43);10-15,18,23H,4-9,16-17,19H2,1-3H3,(H,29,34);7-13,18H,2-6,14H2,1H3,(H,27,28);7-9,12,16H,2-6,15H2,1H3;1-5H,6H2,(H,11,12)
InChIKeyNRPHZRNETHWEAB-UHFFFAOYSA-N
XLogP19.51
TPSA383.55 Ų
H-Bond Donors7
H-Bond Acceptors25
Rotatable Bonds37
Heavy Atoms140
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001909.35
LogP ≤ 519.51
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1025

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid?
The IUPAC name of 2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid (CID 91513994) is 2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid.
What is the SMILES notation for 2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid?
The canonical SMILES for 2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid is CC(=O)c1ccc(NC2CCCCC2)c(N)c1.CC(=O)c1ccc2c(c1)nc(-c1ccc(OCC(=O)NCCCN(C)C)cc1)n2C1CCCCC1.CC(=O)c1ccc2c(c1)nc(-c1ccc(OCC(=O)O)cc1)n2C1CCCCC1.COc1ccc(CNC(=O)c2ccc3c(c2)nc(-c2ccc(OCC(=O)NCCCN(C)C)cc2)n3C2CCCCC2)cc1OC.O=Cc1ccc(OCC(=O)O)cc1.
What is the InChIKey of 2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid?
The InChIKey is NRPHZRNETHWEAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O5.C28H36N4O3.C23H24N2O4.C14H20N2O.C9H8O4/c1-40(2)20-8-19-37-34(42)24-46-29-15-12-26(13-16-29)35-39-30-22-27(14-17-31(30)41(35)28-9-6-5-7-10-28)36(43)38-23-25-11-18-32(44-3)33(21-25)45-4;1-20(33)22-12-15-26-25(18-22)30-28(32(26)23-8-5-4-6-9-23)21-10-13-24(14-11-21)35-19-27(34)29-16-7-17-31(2)3;1-15(26)17-9-12-21-20(13-17)24-23(25(21)18-5-3-2-4-6-18)16-7-10-19(11-8-16)29-14-22(27)28;1-10(17)11-7-8-14(13(15)9-11)16-12-5-3-2-4-6-12;10-5-7-1-3-8(4-2-7)13-6-9(11)12/h11-18,21-22,28H,5-10,19-20,23-24H2,1-4H3,(H,37,42)(H,38,43);10-15,18,23H,4-9,16-17,19H2,1-3H3,(H,29,34);7-13,18H,2-6,14H2,1H3,(H,27,28);7-9,12,16H,2-6,15H2,1H3;1-5H,6H2,(H,11,12).
What are the key properties of 2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid?
2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid has a molecular weight of 1909.35 g/mol, XLogP of 19.51, 37 rotatable bonds, 7 hydrogen bond donors, and 25 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]acetic acid;2-[4-(5-acetyl-1-cyclohexylbenzimidazol-2-yl)phenoxy]-N-[3-(dimethylamino)propyl]acetamide;1-[3-amino-4-(cyclohexylamino)phenyl]ethanone;1-cyclohexyl-N-[(3,4-dimethoxyphenyl)methyl]-2-[4-[2-[3-(dimethylamino)propylamino]-2-oxoethoxy]phenyl]benzimidazole-5-carboxamide;2-(4-formylphenoxy)acetic acid is sourced from PubChem (CID 91513994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).